methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(oxan-4-ylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-bicyclo[2.2.2]octanyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

C48H62N8O5 — CID 58449712

IUPACmethyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(oxan-4-ylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-bicyclo[2.2.2]octanyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(C23CCC(c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC6CCOCC6)c6ccccc6)[nH]5)cc4)(CC2)CC3)[nH]1)C(C)C
InChIInChI=1S/C48H62N8O5/c1-31(2)40(54-46(59)60-3)44(57)55-25-8-12-38(55)43-50-30-39(53-43)48-22-19-47(20-23-48,21-24-48)34-15-13-32(14-16-34)36-29-49-42(52-36)37-11-7-26-56(37)45(58)41(33-9-5-4-6-10-33)51-35-17-27-61-28-18-35/h4-6,9-10,13-16,29-31,35,37-38,40-41,51H,7-8,11-12,17-28H2,1-3H3,(H,49,52)(H,50,53)(H,54,59)/t37-,38-,40-,41+,47?,48?/m0/s1
InChIKeyJRXKMQCKGINDHN-IZDUYWJKSA-N
MW831.07 g/mol
LogP7.56
Rot. Bonds12

About methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(oxan-4-ylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-bicyclo[2.2.2]octanyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(oxan-4-ylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-bicyclo[2.2.2]octanyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 58449712) has the molecular formula C48H62N8O5 and a molecular weight of 831.07 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(oxan-4-ylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-bicyclo[2.2.2]octanyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(oxan-4-ylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-bicyclo[2.2.2]octanyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
PubChem CID58449712
Molecular FormulaC48H62N8O5
Molecular Weight831.07 g/mol
Exact Mass830.48
IUPAC Namemethyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(oxan-4-ylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-bicyclo[2.2.2]octanyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(C23CCC(c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC6CCOCC6)c6ccccc6)[nH]5)cc4)(CC2)CC3)[nH]1)C(C)C
InChIInChI=1S/C48H62N8O5/c1-31(2)40(54-46(59)60-3)44(57)55-25-8-12-38(55)43-50-30-39(53-43)48-22-19-47(20-23-48,21-24-48)34-15-13-32(14-16-34)36-29-49-42(52-36)37-11-7-26-56(37)45(58)41(33-9-5-4-6-10-33)51-35-17-27-61-28-18-35/h4-6,9-10,13-16,29-31,35,37-38,40-41,51H,7-8,11-12,17-28H2,1-3H3,(H,49,52)(H,50,53)(H,54,59)/t37-,38-,40-,41+,47?,48?/m0/s1
InChIKeyJRXKMQCKGINDHN-IZDUYWJKSA-N
XLogP7.56
TPSA157.57 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.07
LogP ≤ 57.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(oxan-4-ylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-bicyclo[2.2.2]octanyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(oxan-4-ylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-bicyclo[2.2.2]octanyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(oxan-4-ylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-bicyclo[2.2.2]octanyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 58449712) is methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(oxan-4-ylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-bicyclo[2.2.2]octanyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(oxan-4-ylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-bicyclo[2.2.2]octanyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(oxan-4-ylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-bicyclo[2.2.2]octanyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(C23CCC(c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC6CCOCC6)c6ccccc6)[nH]5)cc4)(CC2)CC3)[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(oxan-4-ylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-bicyclo[2.2.2]octanyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The InChIKey is JRXKMQCKGINDHN-IZDUYWJKSA-N. The full InChI is InChI=1S/C48H62N8O5/c1-31(2)40(54-46(59)60-3)44(57)55-25-8-12-38(55)43-50-30-39(53-43)48-22-19-47(20-23-48,21-24-48)34-15-13-32(14-16-34)36-29-49-42(52-36)37-11-7-26-56(37)45(58)41(33-9-5-4-6-10-33)51-35-17-27-61-28-18-35/h4-6,9-10,13-16,29-31,35,37-38,40-41,51H,7-8,11-12,17-28H2,1-3H3,(H,49,52)(H,50,53)(H,54,59)/t37-,38-,40-,41+,47?,48?/m0/s1.
What are the key properties of methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(oxan-4-ylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-bicyclo[2.2.2]octanyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(oxan-4-ylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-bicyclo[2.2.2]octanyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 831.07 g/mol, XLogP of 7.56, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(oxan-4-ylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-bicyclo[2.2.2]octanyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58449712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).